CompChem-Database: details for selected entry

ChEBI185523_s0_p7 (100147)

FormulaC55H98NO10P
MW964.35
InChIKeyFVDDCINJXQVWTB-MPMZVGHZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms67
Number_Rings2
Number_Bonds167
Rotat_Bonds47
Unbranched_Chain12
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.52
logP13.6721
PSA148.89
MR281.222
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-621.5396
PM7_Total_Energy_ev-11399.01609
PM7_Electronic_Energy_ev-167933.90788
PM7_Dipole_Debye15.1808
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.08
PM7_LUMO_Energy_ev-0.216
PM7_COSMO_Area_square_ang885.4
PM7_COSMO_Volue_cubic_ang1365.64
PM7_Electron_Affinity_ev0.216
PM7_Ionization_Energy_ev8.08
PM7_Energy_Gap_ev7.864
PM7_Global_Hardness_ev3.932
PM7_Global_Softness_ev0.254323499491353
PM7_Chemical_Potential_ev-4.148
PM7_Electronigativity_ev4.148
PM7_Back_Donation_Energy_ev-0.983
PM7_Electrophilicity_ev2.187932858596134
OPENEYE_Name[(2~{R})-2,3-bis[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]propyl] 2-(dimethylammonio)ethyl phosphate
SMILESc1(c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC)CO[P@](=O)(OCC[NH+](C)C)O
InChI1/C55H98NO10P/c1-9-11-29-35-50-45(3)47(5)52(65-50)37-31-25-21-17-13-15-19-23-27-33-39-54(57)61-43-49(44-63-67(59,60)62-42-41-56(7)8)64-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(6)46(4)51(66-53)36-30-12-10-2/h49H,9-44H2,1-8H3,(H,59,60)/f/h56H
InChI_3D1S/C55H98NO10P/c1-9-11-29-35-50-45(3)47(5)52(65-50)37-31-25-21-17-13-15-19-23-27-33-39-54(57)61-43-49(44-63-67(59,60)62-42-41-56(7)8)64-55(58)40-34-28-24-20-16-14-18-22-26-32-38-53-48(6)46(4)51(66-53)36-30-12-10-2/h49H,9-44H2,1-8H3,(H,59,60)/p+1/t49-/m1/s1
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DuplicatesChEBI185523_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185523_s0_p7.sdf